REMARK Name = BDB023648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.571 -1.048 0.287 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.581 -1.728 -0.446 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.712 -1.226 -0.448 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.901 -1.791 -1.080 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.958 -0.981 -0.731 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.554 0.216 0.017 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.901 -2.793 -1.769 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.085 -0.075 0.232 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.132 0.573 0.989 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.447 1.654 1.712 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.183 0.098 1.018 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.371 0.351 1.313 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.114 -0.478 2.425 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.885 -0.392 3.589 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.936 0.515 3.657 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.903 0.601 5.076 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.224 1.335 2.572 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.453 1.248 1.408 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.007 -1.579 0.309 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 2.819 -2.468 2.764 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.120 -2.771 1.302 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 3.273 -2.151 -0.993 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.148 -2.572 -0.960 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 4.136 -0.512 0.593 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.078 0.791 -0.112 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.210 1.662 0.280 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.575 1.276 -0.344 0.00 0.00 +0.099 C ATOM 28 N LIG 1 6.514 1.156 -1.810 0.00 0.00 -0.303 NA ATOM 29 C LIG 1 7.787 0.697 -2.358 0.00 0.00 +0.105 C ATOM 30 C LIG 1 5.409 0.267 -2.214 0.00 0.00 +0.099 C ATOM 31 C LIG 1 4.064 0.697 -1.586 0.00 0.00 +0.100 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.780 1.283 -0.914 0.00 0.00 -0.342 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.176 2.554 -0.660 0.00 0.00 +0.149 C ATOM 34 C LIG 1 -3.084 3.655 -1.212 0.00 0.00 +0.191 C ATOM 35 O LIG 1 -2.710 3.895 -2.580 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -1.546 3.113 -2.864 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -0.947 2.733 -1.526 0.00 0.00 +0.062 C ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 38 ATOM 38 C LIG 1 -4.307 -1.196 -1.243 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -5.295 -1.698 -0.208 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -6.471 -1.040 -0.095 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -7.316 -1.475 0.867 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -7.042 -2.532 1.703 0.00 0.00 +0.077 A ATOM 43 CL LIG 1 -8.132 -3.043 2.915 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -5.832 -3.149 1.496 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -4.945 -2.760 0.554 0.00 0.00 -0.237 NA ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10